Frequency output for visualisation

[Tobias Kraemer]

Dear all,


I have run a vibrational analysis on an optimised structure, thereby 
keeping a number of atoms fixed through setting spatial constraints. This 
is essentially the idea of the Partial Hessian Vibrational Analysis (PHVA) 
approach. Now, I have realised that although the normal modes are printed 
in the output file, there is no molden-compatible file  
for visualisation of the modes (in particular important for verifying 
transition states). I have defined this in the input (also attached as 
file), and for a full vibrational analysis (i.e. no constraints) this works 
without problems. I always obtain this file. For various reasons, it would 
be very useful to output this file in any case. Could this be looked into 
by someone. 

Thanks for your comments


Tobias


&MOLDEN_VIB

      FILENAME=frequencies.mol

     &END
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